Novel Strongly Correlated Europium Superhydrides

We conducted a joint experimental-theoretical investigation of the high-pressure chemistry of europium polyhydrides at pressures of 86-130 GPa. We discovered several novel magnetic Eu superhydrides stabilized by anharmonic effects: cubic EuH , hexagonal EuH , and an unexpected cubic ( 3 ) clathrate...

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Veröffentlicht in:The journal of physical chemistry letters 2021-01, Vol.12 (1), p.32-40
Hauptverfasser: Semenok, Dmitrii V, Zhou, Di, Kvashnin, Alexander G, Huang, Xiaoli, Galasso, Michele, Kruglov, Ivan A, Ivanova, Anna G, Gavriliuk, Alexander G, Chen, Wuhao, Tkachenko, Nikolay V, Boldyrev, Alexander I, Troyan, Ivan, Oganov, Artem R, Cui, Tian
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Sprache:eng
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Zusammenfassung:We conducted a joint experimental-theoretical investigation of the high-pressure chemistry of europium polyhydrides at pressures of 86-130 GPa. We discovered several novel magnetic Eu superhydrides stabilized by anharmonic effects: cubic EuH , hexagonal EuH , and an unexpected cubic ( 3 ) clathrate phase, Eu H . Monte Carlo simulations indicate that cubic EuH has antiferromagnetic ordering with of up to 24 K, whereas hexagonal EuH and 3 -Eu H possess ferromagnetic ordering with = 137 and 336 K, respectively. The electron-phonon interaction is weak in all studied europium hydrides, and their magnetic ordering excludes -wave superconductivity, except, perhaps, for distorted pseudohexagonal EuH . The equations of state predicted within the DFT+U approach ( were found within linear response theory) are in close agreement with the experimental data. This work shows the great influence of the atomic radius on symmetry-breaking distortions of the crystal structures of superhydrides and on their thermodynamic stability.
ISSN:1948-7185
1948-7185
DOI:10.1021/acs.jpclett.0c03331